1-[tert-butyl(dimethyl)silyl]oxy-12-[tert-butyl(diphenyl)silyl]oxydodeca-5,7-diyne-4,9-diol

C34H50O4Si2 — CID 134866675

IUPAC1-[tert-butyl(dimethyl)silyl]oxy-12-[tert-butyl(diphenyl)silyl]oxydodeca-5,7-diyne-4,9-diol
SMILESCC(C)(C)[Si](C)(C)OCCCC(O)C#CC#CC(O)CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C34H50O4Si2/c1-33(2,3)39(7,8)37-27-17-21-29(35)19-15-16-20-30(36)22-18-28-38-40(34(4,5)6,31-23-11-9-12-24-31)32-25-13-10-14-26-32/h9-14,23-26,29-30,35-36H,17-18,21-22,27-28H2,1-8H3
InChIKeyWHSWVCQVZHEPDD-UHFFFAOYSA-N
MW578.94 g/mol
LogP5.87
Rot. Bonds12

About 1-[tert-butyl(dimethyl)silyl]oxy-12-[tert-butyl(diphenyl)silyl]oxydodeca-5,7-diyne-4,9-diol

1-[tert-butyl(dimethyl)silyl]oxy-12-[tert-butyl(diphenyl)silyl]oxydodeca-5,7-diyne-4,9-diol (PubChem CID 134866675) has the molecular formula C34H50O4Si2 and a molecular weight of 578.94 g/mol. Its IUPAC name is 1-[tert-butyl(dimethyl)silyl]oxy-12-[tert-butyl(diphenyl)silyl]oxydodeca-5,7-diyne-4,9-diol.

Molecular Properties

Compound Name1-[tert-butyl(dimethyl)silyl]oxy-12-[tert-butyl(diphenyl)silyl]oxydodeca-5,7-diyne-4,9-diol
PubChem CID134866675
Molecular FormulaC34H50O4Si2
Molecular Weight578.94 g/mol
Exact Mass578.32
IUPAC Name1-[tert-butyl(dimethyl)silyl]oxy-12-[tert-butyl(diphenyl)silyl]oxydodeca-5,7-diyne-4,9-diol
SMILESCC(C)(C)[Si](C)(C)OCCCC(O)C#CC#CC(O)CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C34H50O4Si2/c1-33(2,3)39(7,8)37-27-17-21-29(35)19-15-16-20-30(36)22-18-28-38-40(34(4,5)6,31-23-11-9-12-24-31)32-25-13-10-14-26-32/h9-14,23-26,29-30,35-36H,17-18,21-22,27-28H2,1-8H3
InChIKeyWHSWVCQVZHEPDD-UHFFFAOYSA-N
XLogP5.87
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.94
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[tert-butyl(dimethyl)silyl]oxy-12-[tert-butyl(diphenyl)silyl]oxydodeca-5,7-diyne-4,9-diol with MolForge

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Related Compounds

6-((tert-Butyldiphenylsilyl)oxy)hexan-1-ol
CID 11013734
1-Butanol, 4-[[(1,1-dimethylethyl)diphenylsilyl]oxy]-
CID 10065108
5-(tert-Butyldiphenylsilyloxy)pentan-1-ol
CID 10925936
6-[Tert-butyl(diphenyl)silyl]oxyhexan-2-ol
CID 11783240
(S)-1-[(tert-Butyldiphenylsilyl)oxy]-3-butyn-2-ol
CID 14778754
4-((tert-Butyldiphenylsilyl)oxy)but-2-yn-1-ol
CID 59234967
4-[Tert-butyl(diphenyl)silyl]oxy-5-fluoropentan-1-ol
CID 138975569
4-[Tert-butyl(diphenyl)silyl]butan-2-ol
CID 9995683
(2R)-1-(tert-Butyldiphenylsilyloxy)-2-hydroxy-hex-1-ene
CID 11279685
(Z,6S)-6-[tert-butyl(diphenyl)silyl]oxyhept-4-en-1-ol
CID 15249293
(3R)-4-[tert-butyl(diphenyl)silyl]oxybutane-1,3-diol
CID 10472701
2-Pentyn-1-ol, 5-[[(1,1-dimethylethyl)diphenylsilyl]oxy]-
CID 10783232

Frequently Asked Questions

What is the IUPAC name of 1-[tert-butyl(dimethyl)silyl]oxy-12-[tert-butyl(diphenyl)silyl]oxydodeca-5,7-diyne-4,9-diol?
The IUPAC name of 1-[tert-butyl(dimethyl)silyl]oxy-12-[tert-butyl(diphenyl)silyl]oxydodeca-5,7-diyne-4,9-diol (CID 134866675) is 1-[tert-butyl(dimethyl)silyl]oxy-12-[tert-butyl(diphenyl)silyl]oxydodeca-5,7-diyne-4,9-diol.
What is the SMILES notation for 1-[tert-butyl(dimethyl)silyl]oxy-12-[tert-butyl(diphenyl)silyl]oxydodeca-5,7-diyne-4,9-diol?
The canonical SMILES for 1-[tert-butyl(dimethyl)silyl]oxy-12-[tert-butyl(diphenyl)silyl]oxydodeca-5,7-diyne-4,9-diol is CC(C)(C)[Si](C)(C)OCCCC(O)C#CC#CC(O)CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of 1-[tert-butyl(dimethyl)silyl]oxy-12-[tert-butyl(diphenyl)silyl]oxydodeca-5,7-diyne-4,9-diol?
The InChIKey is WHSWVCQVZHEPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50O4Si2/c1-33(2,3)39(7,8)37-27-17-21-29(35)19-15-16-20-30(36)22-18-28-38-40(34(4,5)6,31-23-11-9-12-24-31)32-25-13-10-14-26-32/h9-14,23-26,29-30,35-36H,17-18,21-22,27-28H2,1-8H3.
What are the key properties of 1-[tert-butyl(dimethyl)silyl]oxy-12-[tert-butyl(diphenyl)silyl]oxydodeca-5,7-diyne-4,9-diol?
1-[tert-butyl(dimethyl)silyl]oxy-12-[tert-butyl(diphenyl)silyl]oxydodeca-5,7-diyne-4,9-diol has a molecular weight of 578.94 g/mol, XLogP of 5.87, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[tert-butyl(dimethyl)silyl]oxy-12-[tert-butyl(diphenyl)silyl]oxydodeca-5,7-diyne-4,9-diol is sourced from PubChem (CID 134866675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).